[8a-Ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 3493164
Connections displayed (default: 10).
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| Compound Synonyms | 65388-17-2, QCA38817 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZALQGCQQJLGKE-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -1.778 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.789 |
| Compound Name | [8a-Ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.482004800000001 |
| Inchi | InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3 |
| Smiles | COC(=O)C(=C)C1C(CC2(COC(=O)C(=C)C2C1O)C=C)OC(=O)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients